3 papers
physics.chem-ph2026
THEMol dataset: Torsion, Hessian, and Energy of Molecules
Jiashu Liang, Tianze Zheng, Yu Xia +13
We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to…
physics.comp-ph2026
Development and large-scale benchmarks of a protein--ligand absolute binding free energy toolkit
Yu Liu, Ailun Wang, Yu Xia +2
Absolute binding free energy (ABFE) calculations offer a theoretically rigorous approach for predicting protein--ligand binding affinities without the scaffold constraints of relat…
cs.LG2025
Generative molecule evolution using 3D pharmacophore for efficient Structure-Based Drug Design
Yi He, Ailun Wang, Zhi Wang +3
Recent advances in generative models, particularly diffusion and auto-regressive models, have revolutionized fields like computer vision and natural language processing. However, t…